1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine

C13H18BrF2NO — CID 103082647

IUPAC1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
SMILESCCC(NCCOCC(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H18BrF2NO/c1-2-12(10-4-3-5-11(14)8-10)17-6-7-18-9-13(15)16/h3-5,8,12-13,17H,2,6-7,9H2,1H3
InChIKeyBGJOSPAGIIQLCK-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.77
Rot. Bonds8

About 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine

1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine (PubChem CID 103082647) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
PubChem CID103082647
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
SMILESCCC(NCCOCC(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H18BrF2NO/c1-2-12(10-4-3-5-11(14)8-10)17-6-7-18-9-13(15)16/h3-5,8,12-13,17H,2,6-7,9H2,1H3
InChIKeyBGJOSPAGIIQLCK-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
CID 113349211
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
CID 63455209
1-(3-bromophenyl)-N-[3-(2-methoxyethoxy)propyl]propan-1-amine
CID 43770902
1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
3-[1-(3-bromophenyl)propylamino]-1,1-difluoropropan-2-ol
CID 113262546
1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
CID 115718977
N-[2-[1-(3-bromophenyl)propylamino]ethyl]-2-methylpropanamide
CID 43767682
3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol
CID 113261268
1-(3-bromophenyl)-N-ethyl-2-methoxyethanamine
CID 79575057
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine (CID 103082647) is 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine is CCC(NCCOCC(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
The InChIKey is BGJOSPAGIIQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-2-12(10-4-3-5-11(14)8-10)17-6-7-18-9-13(15)16/h3-5,8,12-13,17H,2,6-7,9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine?
1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine has a molecular weight of 322.19 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 103082647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).